CID 54595012

3-(2,2,2-trifluoroethyl)aniline

Structural Information

Molecular Formula
C8H8F3N
SMILES
C1=CC(=CC(=C1)N)CC(F)(F)F
InChI
InChI=1S/C8H8F3N/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5,12H2
InChIKey
FHLUOUXEXWHPHZ-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

175.06088 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.06816 137.6
[M+Na]+ 198.05010 146.7
[M+NH4]+ 193.09470 144.0
[M+K]+ 214.02404 141.2
[M-H]- 174.05360 135.6
[M+Na-2H]- 196.03555 142.5
[M]+ 175.06033 138.0
[M]- 175.06143 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe